3-({[(8-fluoro-4-hydroxyquinolin-2-yl)methyl]amino}methyl)-1λ6-thiolane-1,1-dione

• ChemBase编号: 508757
• 分子式: C15H17FN2O3S
• 平均质量: 324.3704832
• 单一同位素质量: 324.09439163
• SMILES: S1(=O)(=O)CC(CC1)CNCc1nc2c(c(c1)O)cccc2F
• Canonical SMILES: Fc1cccc2c1nc(CNCC1CCS(=O)(=O)C1)cc2O
• InChI: InChI=1S/C15H17FN2O3S/c16-13-3-1-2-12-14(19)6-11(18-15(12)13)8-17-7-10-4-5-22(20,21)9-10/h1-3,6,10,17H,4-5,7-9H2,(H,18,19)
• InChIKey: UIXXHIKZSHAMHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[(8-fluoro-4-hydroxyquinolin-2-yl)methyl]amino}methyl)-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-({[(8-fluoro-4-hydroxyquinolin-2-yl)methyl]amino}methyl)-1λ^6-thiolane-1,1-dione
• 别名: 2-({[(1,1-dioxidotetrahydro-3-thienyl)methyl]amino}methyl)-8-fluoroquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.015029
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.593239
• LogD (pH = 7.4): 0.062117495
• Log P: 0.50749
• 摩尔折射率: 80.8506 cm^3
• 极化性: 33.241356 Å^3
• 极化表面积: 79.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.88
• LOG S: -1.31
• 极化表面积: 79.29 Å^2
• 可自由旋转的化学键: 4